[gmx-users] installation of gromacs

[Mark Abraham]

On 17/03/11, Diego Enry  <diego.enry at gmail.com> wrote:
> You got this wrong
> export CPPFLAGS="-I/home/local/fftw/include"
> export LDFLAGS="-L/home/local/fftw/lib"
> 
> replace by this
> export CPPFLAGS="-I$HOME/local/fftw/include"
> export LDFLAGS="-L$HOME/local/fftw/lib"
> 

This is immaterial if Thomas installed to $HOME/local/fftw3

Mark

> 
> 
> 
> On Thu, Mar 17, 2011 at 12:24 PM, Thomas Koller <koller-thomas at gmx.de> wrote:
> > Now I get this again:
> >
> > checking for fftw3.h... configure: error: Cannot find the default external FFT library (fftw3).
> >
> > Please follow my way:
> >
> > i) I unpacke fftw and gromacs to two folders.
> > iii) I go the the fftw folder and make:
> >    - ./configure --prefix=$HOME/local/fftw3 --enable-sse --enable-shared   --enable-float
> >    - make -j
> >    - make install
> >    - export CPPFLAGS="-I/home/local/fftw/include"
> >    - export LDFLAGS="-L/home/local/fftw/lib"
> >
> > iii) Then I go (cd) to the folder gromacs-4.0.7
> >    - ./configure --prefix=$HOME/local/gromacs
> >    - Now I get the error writen above.
> >
> > Is my way wrong, do I have to insert the fftw folder into the gromacs folder, is the sequence wrong?
> >
> > I wish I can have access soon. :(
> >
> > Thomas
> >
> > --
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> 
> 
> 
> -- 
> Diego Enry B. Gomes
> Laboratório de Modelagem e Dinamica Molecular
> Universidade Federal do Rio de Janeiro - Brasil.
> -- 
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